Go to the documentation of this file.
38 #ifndef OPERATOR_MATRIX_HEADER
39 #define OPERATOR_MATRIX_HEADER
63 std::vector<int> & nvaluesList,
64 std::vector< std::vector<int> > & colindList,
65 std::vector< std::vector<ergo_real> > & valuesList);
Treal template_blas_sqrt(Treal x)
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
Definition: basisinfo.h:50
int compute_operator_matrix_full(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result)
Definition: operator_matrix.cc:60
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
double ergo_real
Definition: realtype.h:69
int compute_operator_matrix_full(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result)
Definition: operator_matrix.cc:60
Code for Boys function evaluation.
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
General functionality related to computation of integrals involving Gaussian basis functions.
Definition: basisinfo.h:112
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
Treal template_blas_fabs(Treal x)
int compute_operator_matrix_sparse(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, int n_A, int n_B, std::vector< int > &nvaluesList, std::vector< std::vector< int > > &colindList, std::vector< std::vector< ergo_real > > &valuesList)
computes the matrix of a dipole/quadrupole/etc operator.
Definition: operator_matrix.cc:116
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition: operator_matrix.cc:324
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition: operator_matrix.cc:324
void print(int area, const char *routine)
Definition: utilities.h:111
int compute_operator_matrix_sparse(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, int n_A, int n_B, std::vector< int > &nvaluesList, std::vector< std::vector< int > > &colindList, std::vector< std::vector< ergo_real > > &valuesList)
computes the matrix of a dipole/quadrupole/etc operator.
Definition: operator_matrix.cc:116
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
Code for setting up basis functions starting from shells.
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
Vector3D centerCoords
Definition: basisinfo.h:90
#define LOG_AREA_INTEGRALS
Definition: output.h:60
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
Definition: integrals_general.cc:343
ergo_real compute_integral_of_simple_prim(const DistributionSpecStruct &distr)
Definition: integrals_general.cc:318
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
Definition: box_system.h:71
int get_items_near_point(const box_item_struct *itemList, const ergo_real *coords, ergo_real distance, int *resultOrgIndexList) const
Goes through existning box system to find all items within specified distance from given reference po...
Definition: box_system.cc:430
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition: integrals_general.cc:402
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.
static const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE
Definition: operator_matrix.cc:56
int create_box_system(box_item_struct *itemList, int noOfItems, ergo_real toplevelBoxSize)
Creates the box system.
Definition: box_system.cc:74